Geometry & MOs

Info

ID:	193347
PubChem CID:	78378676
Reduced:	N4O5H6C9 (1)
Stoich.:	A4B5C6D9 (1)
Weight, g/mol:	419.093977
ΔH_f, kcal/mol:	33.91
Dipole, Da:	5.91
IP(EA), eV:	-10.77(-3.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[2-[5-(3-nitrophenyl)furan-2-yl]ethenyl]-5,6,7,8-tetrahydro-4aH-[1]benzothiolo[2,3-d]pyrimidin-4-one

Drug info:

PubChemData

Smile

CC1=NC(=O)C2C(=CC(=CC2=N1)[N+](=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations